4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C23H21N5O2S — CID 176709690

IUPAC4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCNc1nc(SCC2COC2)c(C#N)c(-c2ccc(OC3CC(C#N)C3)cc2)c1C#N
InChIInChI=1S/C23H21N5O2S/c1-27-22-19(9-25)21(20(10-26)23(28-22)31-13-15-11-29-12-15)16-2-4-17(5-3-16)30-18-6-14(7-18)8-24/h2-5,14-15,18H,6-7,11-13H2,1H3,(H,27,28)
InChIKeyFFRPEUMKGQRWAZ-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.95
Rot. Bonds7

About 4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 176709690) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID176709690
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCNc1nc(SCC2COC2)c(C#N)c(-c2ccc(OC3CC(C#N)C3)cc2)c1C#N
InChIInChI=1S/C23H21N5O2S/c1-27-22-19(9-25)21(20(10-26)23(28-22)31-13-15-11-29-12-15)16-2-4-17(5-3-16)30-18-6-14(7-18)8-24/h2-5,14-15,18H,6-7,11-13H2,1H3,(H,27,28)
InChIKeyFFRPEUMKGQRWAZ-UHFFFAOYSA-N
XLogP3.95
TPSA114.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176710072
2-(ethylamino)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
CID 176709629
2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile
CID 176710025
2-amino-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-5-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3-carbonitrile
CID 176709687
2-(3-fluoroazetidin-1-yl)-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709574
2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176710054
2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709968
2-chloro-6-(oxetan-3-ylmethoxy)-4-[4-(oxetan-3-yloxy)phenyl]pyridine-3,5-dicarbonitrile
CID 169151776
[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite
CID 176709684
2-amino-6-(2-fluoroethylsulfanyl)-4-[4-(4-hydroxyoxolan-3-yl)oxyphenyl]pyridine-3,5-dicarbonitrile
CID 66844662
2-amino-6-(2-fluoroethylsulfanyl)-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
CID 66844663
2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile
CID 10293831

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 176709690) is 4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is CNc1nc(SCC2COC2)c(C#N)c(-c2ccc(OC3CC(C#N)C3)cc2)c1C#N.
What is the InChIKey of 4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is FFRPEUMKGQRWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-27-22-19(9-25)21(20(10-26)23(28-22)31-13-15-11-29-12-15)16-2-4-17(5-3-16)30-18-6-14(7-18)8-24/h2-5,14-15,18H,6-7,11-13H2,1H3,(H,27,28).
What are the key properties of 4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 431.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176709690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).